[Pw_forum] Bandstructure with HSE06

[Vipul Shivaji Ghemud]

Thank you Lorenzo,
but I am still having doubt. As per your guideline, I should run nscf, but
when I do it, the energy of states is much less than the hybrid scf (it is
comparable to GGA scf), so it may happen that I get wrong bands. I am
changing the calculation to nscf or bands, restart mode to restart and
adding the K_POINTS and removing the hybrid flags. What else is to be
done?

>Dear Vipul,
>if you don't do a nscf/band calculation, you will get the band structure on
>the points of the regular grid you used for the scf calculation. This can
>be
>enough for computing the band gap, but won't make a nice plot.

>kind regards

-- 
>Dr. Lorenzo Paulatto
>IdR @ IMPMC -- CNRS & Universit? Paris 6
>+33 (0)1 44 275 084 / skype: paulatz
>http://www.impmc.upmc.fr/~paulatto/
>23-24/4?16 Bo?te courrier 115,
>4 place Jussieu 75252 Paris C?dex 05

-- 
Vipul S. Ghemud
Ph.D. student.
Dept of Physics,
SPPU, Ganeshkhind,
Pune- 411007.